The present work numerically investigates the effect of a cavity implemented in a premixed methane/air micro-combustor on enhancing its thermal performances and thermodynamic efficiencies for micro-thermophotovoltaic applications. The 3D time-domain numerical model is first validated by comparing its predictions with the experimental data available in the literature. Then it is applied to examine the effects of the cavity dimensionless axial location (xc/L), cavity volume (Vc), the equivalence ratio ϕ and hydrogen blended ratio (α) on the temperature uniformity and enhancement of the combustor outer wall and exergy efficiency. It is found that implementing a cavity in the combustion chamber increases the outer wall mean temperature (OWMT) and the exergy efficiency up to approximately 65 K and 10%, respectively. The optimal cavity dimensionless axial location (xc/L) is set to 1/9, and the height (Hc_dims) is 1/5, respectively. However, the cavity length Lc and angle θc are found to play negligible roles on improving thermal performance. Additionally, increasing the inlet velocity leads to a higher OWMT but a low exergy efficiency, regardless of the equivalence ratio. In general, this work confirms the feasibility of applying a cavity structure to enhance energy efficiency for micro-power generation systems.