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[Display omitted] • Spices and phenols reduced the heterocyclic aromatic amines (HAAs) in roasted beef. • The HOMO/LUMO and ESP were analyzed by density functional theory (DFT). • Intermediates of HAAs exhibited intermolecular interactions with phenols. • The imino and hydroxyl group of capsaicin captured HAAs-related free radicals. • This study provided a reference for the development of DFT in the control of HAAs. The ability of spices (bay leaf, star anise, and red pepper) and their characteristic phenolic compounds (quercetin, kaempferol, and capsaicin) to inhibit Heterocyclic aromatic amines (HAAs) in roasted beef patties were compared. Density functional theory (DFT) was used to reveal phenolic compounds interacting with HAAs-related intermediates and free radicals to explore possible inhibitory mechanisms for HAAs. 3 % red chili and 0.03 % capsaicin reduced the total HAAs content by 57.09 % and 68.79 %, respectively. DFT demonstrated that this was due to the stronger interaction between capsaicin and the β-carboline HAAs intermediate (E bind = –32.95 kcal/mol). The interaction between quercetin and phenylacetaldehyde was found to be the strongest (E bind = −17.47 kcal/mol). Additionally, DFT indicated that capsaicin reduced the carbonyl content by transferring hydrogen atoms (HAT) to eliminate HO·, HOO·, and carbon-centered alkyl radicals. This study provided a reference for the development of DFT in the control of HAAs. [ABSTRACT FROM AUTHOR]