Mixing structures and characteristics are crucial to the mixing quality of spherical/cylindrical binary granular systems like the biomass-coal mixtures which can affect energy release and carbon emissions. In this work, the mixing of binary spheres/cylinders in a rotating drum was numerically reproduced by using discrete element method (DEM). Systematic parametric studies were conducted to identify the role of various parameters such as rotation speed (ω) of the drum, aspect ratio (AR), mass fraction (φ_c) and volume fraction (φ_v) of cylindrical particles, and the density difference (φ_ρ) between the binary particles; meanwhile, corresponding mechanisms were also explored by analyzing the kinetic energy. Results show that when the flow regime is rolling/cascading, the mixing quality can be effectively improved; however, when the flow regime is cataracting, the mixing quality becomes worse. With AR close to 1.0, the interlocking effect between particles becomes weaker and the porosity becomes smaller, which leads to the higher contact efficiency and thus improves the mixing quality. Binary mixtures with different φ_c are synergistically affected by energy input and interlocking structure. The volume of spherical particles is more conducive to improving the mixing quality than that of cylindrical particles when the volume of the granular system is at the same level. The φ_ρ can cause segregation behavior of particles so as to make the mixing quality worse.