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While precious metal catalysts exhibit superior activity, reducing reliance on them is necessary for large\u2010scale applications. To address this, transition metal\u2010based catalysts are studied with strategies to enhance catalytic performance. One promising strategy is heterostructures, which integrate multiple materials to harness synergistic effects. Developing efficient heterostructured electrocatalysts requires understanding their intricate characteristics, which poses challenges. While <jats:italic>in<\/jats:italic>\u2009<jats:italic>situ<\/jats:italic> and <jats:italic>operando<\/jats:italic> spectroscopy provides insights, computational materials science is essential for capturing reaction mechanisms, analyzing the origins at the atomic scale, and efficiently exploring innovative heterostructures. Despite growing recognition of computational materials science, standardized criteria for these systems remain\u00a0lacking. This review consolidates case studies to propose approaches for modeling and analyzing heterostructures. It categorizes heterostructure types into vertical, semivertical, and lateral, defines their characteristics, and propose insights into minimizing or exploiting strain effects from lattice mismatches. Furthermore, it summarizes computational analyses of heterostructure stability and activity across reactions, including oxygen evolution, hydrogen evolution, oxygen reduction, carbon dioxide reduction, nitrogen reduction, and urea oxidation. 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