Gap-graded soils, extensively utilized in geotechnical and hydraulic engineering, exhibit diverse strength characteristics governed by their distinctive particle size distribution (PSD). To investigate the influence of PSD on the shear strength of gap-graded soils, this study utilizes the Discrete Element Method (DEM) to reproduce drained conventional triaxial tests of gap-graded soils across a wide range of fine particle content (FC = 1-40%) and particle size ratio (SR = 2.5-6.0). The simulation results reveal that the peak shear strength follows a characteristic unimodal curve versus FC, attaining its maximum value at about FC = 25%. SR governs peak strength through critical FC thresholds: negligible impact at FC < 10%, whereas significant enhancement occurs at FC = 25%. Micromechanical analysis reveals that branch anisotropy evolution controls strength behaviour. Shear strength inversely correlates with peak branch anisotropy as reduced branch anisotropy promotes homogenized contact force distribution. FC and SR collectively regulate macroscopic strength through coupled control of branch anisotropy evolution, where their synergistic interaction governs force chain reorganization and stress distribution homogeneity. Based on these insights, a novel predictive formula for peak strength incorporating both SR and FC were proposed, providing guidance for optimized deployment of gap-graded soils in engineering practice.