From both technological and clinical perspectives, cancer statistics exhibit a decline in new diagnosis and treatment techniques. As a result, there is still a lot of potential for improvement in terms of therapeutic alternatives. In this study, emerging biomedical uses of a newer class of composite magnetic nanoparticles in hyperthermia with optimum size have cleared the way for multimodal imaging techniques including nanoparticle-based MRI and CT. A magnetic nano-cluster (Fe3O4) coated with barbituric acid and its complex were synthesized. The structure, mode of bonding, surface charge, physical size, and morphology of the prepared materials were studied. The mechanisms of the thermal decomposition for the naked Fe3O4 magnetic nanoparticle (MNP), Coated NP, and the prepared complex were studied by thermal gravimetric analysis (TGA). The activation energy for the prepared compounds was determined. The prepared materials ' thermal transitions and kinetic studies were determined by differential scanning calorimetry technique (DSC). A model was designed using the 3D Slicer software platform and imported to Computer Simulation Technology (CST studio). The model was simulated in the presence of prepared nanoparticles: barbituric acid@ Fe3O4 to calculate the specific absorption rate (SAR) and thermal simulation of the model. The results indicate that the prepared coated MNP with a 9–12 nm diameter range enhances microwave imaging and hyperthermia treatment at low frequencies. Therefore, localized heating (hyperthermia) using multifunctional nanoparticles is gaining popularity as a form of “multimodal nanothermal therapy and diagnoses.