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The two-dimensional energetic polymer triaminoguanidine–glyoxal (TAGP) has been used in modification of EMs to formation of various hybrid materials for higher density and better stability due to its excellent capability to desensitize high energetic crystals without any energy loss. In this paper, theoretical calculations based on ReaxFF-MD were performed to demonstrate the thermal decomposition mechanisms of TAGP, which has been further proved by experimental results from Pyro-GC/MS analysis. The results show that there are three dominant pathways for the initial decomposition of TAGP, i.e. , the breakage of C-N bond with production of C 2 H 3 ON 2 (most likely to happen), the scission of N-N bond with release of C 2 H 2 ON, and the rupture of N-N bond accompanied with the proton transfer to release C 2 H 3 ON. Therefore, the C 2 H 3 ON 2 , C 2 H 2 ON and C 2 H 3 ON are the dominant initial decomposition products of TAGP, which may gradually transform to the final gaseous products. The experimental results confirmed the presences of these substances. The major final gaseous products of TAGP include N 2 , H 2 , H 2 O, NH 3 , NH 4 , NH 2 , N 2 H, N 2 H 2 , HCN and CO 2 , among which the concentration of N 2 is the highest, relatively higher than H 2 , H 2 O and NH 3. Besides, the initial decomposition rate of TAGP largely depends on its MW. The activation energies for formation of C 2 H 3 ON 2 and N 2 under isothermal conditions has been obtained to further illustrate the effect of MW on the decomposition rate. • Three types of typical TAGP structural models have been constructed according to the measured molecular weights. • The detailed decomposition mechanisms of TAGP have been proposed. • Their final thermolysis products have been mutually confirmed by ReaxFF-MD simulations and Pyro-GC/MS experiments. [ABSTRACT FROM AUTHOR]