The research on the potential of cavitation exploitation is currently an extremely interesting topic. To reduce the costs and time of the cavitation reactor optimization, nowadays, experimental optimization is supplemented and even replaced using computational fluid dynamics (CFD). One of the approaches towards sustainable water treatment is the use of the cavitation reactor with bluff elements mounted on its stator and rotor. The experimental results show that, besides the rotational speed, the spacing of the rotor pins has the most significant effect on the cavitation intensity and effectiveness, while the pin diameter and the surface roughness are less significant design parameters. The present paper uses a simplified CFD approach to investigate the conditions in the reactor and to select the optimal among a number of geometry variations.