Plants harbour a great chemodiversity, i.e., diversity of specialized metabolites (SMs), at different scales. For instance, individuals can produce a large number of SMs and populations can differ in their metabolite composition. Given the ecological and economic importance of plant chemodiversity, it is important to understand how it arises and is maintained over evolutionary time. For other dimensions of biodiversity, i.e., species diversity and genetic diversity, quantitative models play an important role in addressing such questions. Here we provide a synthesis of existing hypotheses and quantitative models, i.e. mathematical models and computer simulations, for the evolution of plant chemodiversity. We describe each model’s ingredients, i.e., the biological processes that shape chemodiversity, the scales it considers, and whether it has been formalized as a quantitative model. Although we identify several quantitative models, not all are dynamic and many influential models have remained verbal. To fill these gaps, we identify quantitative models used for genetic variation that may be adapted for chemodiversity. We end by outlining our vision for the future of chemodiversity modeling, presenting a flexible framework for the creation of individual-based models that address different scales of chemodiversity and combine different ingredients that bring this chemodiversity about.