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Conserving different spatial and temporal dimensions of biological diversity is considered necessary for maintaining ecosystem functions under predicted global change scenarios. Recent work has shifted the focus from spatially local (α-diversity) to macroecological scales (β- and γ-diversity), emphasizing links between macroecological biodiversity and ecosystem functions (MB-EF relationships). However, before the outcomes of MB-EF analyses can be useful to real-world decisions, empirical modeling needs to be developed for natural ecosystems, incorporating a broader range of data inputs, environmental change scenarios, underlying mechanisms, and predictions. We outline the key conceptual and technical challenges currently faced in developing such models and in testing and calibrating the relationships assumed in these models using data from real ecosystems. These challenges are explored in relation to two potential MB-EF mechanisms: "macroecological complementarity" and "spatiotemporal compensation." Several regions have been sufficiently well studied over space and time to robustly test these mechanisms by combining cutting-edge spatiotemporal methods with remotely sensed data, including plant community data sets in Australia, Europe, and North America. Assessing empirical MB-EF relationships at broad spatiotemporal scales will be crucial in ensuring these macroecological processes can be adequately considered in the management of biodiversity and ecosystem functions under global change.