Timescales of neural activity are diverse across and within brain areas, and experimental observations suggest that neural timescales reflect information in dynamic environments. However, these observations do not specify how neural timescales are shaped, nor whether particular timescales are necessary for neural computations and brain function. Here, we take a complementary perspective and synthesize three directions where computational methods can distill the broad set of empirical observations into quantitative and testable theories: We review (i) how data analysis methods allow us to capture different timescales of neural dynamics across different recording modalities, (ii) how computational models provide a mechanistic explanation for the emergence of diverse timescales, and (iii) how task-optimized models in machine learning uncover the functional relevance of neural timescales. This integrative computational approach, combined with empirical findings, would provide a more holistic understanding of how neural timescales capture the relationship between brain structure, dynamics, and behavior.