The dynamic and heterogeneity of the urban heat island (UHI) is the result of the interactions between biotic, physical, social, and built components. Urban ecology as a transdisciplinary science can provide a context to understand the complex social–biophysical issues such as the thermal environment in cities. This study aimed at developing a theoretical framework to elucidate the interactions between the social–biophysical patterns and processes mediating UHI. To do it, we conducted a theoretical review to delineate UHI complexity using the concept of dynamic heterogeneity of pattern, process, and function in UHI phenomenon. Furthermore, a hypothetical heterogeneity spiral (i.e., driver-outcome spiral) related to the UHI was conceived as a model template. The adopted theoretical framework can provide a holistic vision of the UHI, contributing to a better understanding of UHI’s spatial variations in long-term studies. Through the developed framework, we can devise appropriate methodological approaches (i.e., statistic-based techniques) to develop prediction models of UHI’s spatial heterogeneity.