Fractured rocks in the subsurface are ubiquitous, and the dynamics of mass transfer in fractured rocks plays an important role in understanding the problem in engineering geology and environmental geology. In this study, the influence of shear displacement on fluid flow and solute transport in a 3D rough fracture was investigated. A 3D self-affine rough fracture was generated using the modified successive random addition (SRA) technology, and three sheared fractures with different shear displacements were constructed based on the mechanistic model. A direct numerical model based on the Navier-Stokes equation and the advection-diffusion equation was developed to solve the fluid flow and the solute transport. The results showed that shear displacement had a significant influence not only on the fluid flow but also on the solute transport. A global measure of the spatial variability of the flow velocity showed that the heterogeneity became weaker with decreasing shear displacement. All measured BTCs deviated from the Gaussian profile and exhibited the typical anomalous behaviors, such as the long tail and the early arrival. Although the best-fitted results of the advection-dispersion equation (ADE) model and mobile-immobile model (MIM) were generally consistent with those of the BTCs, the MIM was more capable than the ADE model for characterizing the shear-induced anomalous behavior of the BTCs. It was found that the mass exchange process between the immobile and mobile domains was enhanced in the sheared fractures while the fraction of the advection-dominant mobile domain decreased as the shear displacement increased. Furthermore, the deviation of the Taylor dispersion coefficient from the fitted dispersion coefficient by the ADE model and MIM in the sheared fractures was confirmed due to the influence of shear displacement.